Basic information
- CAS
13893-53-3- Standard SMILES
CC(C)C(C)(N)C#N- InChIKey
CAOHBROWLMCZRP-UHFFFAOYSA-N- Molecular formula
- C6H12N2
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.10004838
Names & identifiers
- Preferred name
- 2-Amino-2,3-dimethylbutyronitrile
- IUPAC
- 2-amino-2,3-dimethylbutanenitrile
- English name
- 2-Amino-2,3-dimethylbutyronitrile
- Molecular formula
- C6H12N2
- Molecular weight
- 112.17
Names & synonyms
2-Amino-2,3-dimethylbutanenitrile13893-53-32-Amino-2,3-dimethylbutyronitrileButanenitrile, 2-amino-2,3-dimethyl-DTXSID2027759AC-9414905V56HJZ5FDTXCID207759EC 604-102-1AC 94149RefChem:463314(+-)-2-AMINO-2-CYANO-3-METHYLBUTANE
Show more names
2-AMINO-2,3-DIMETHYL-BUTYRONITRILE2-Amino-2,3-dimethyl2-AMino-2,3-diMethyl-butyronitril[(2R)-2-cyano-3-methylbutan-2-yl]ammoniumhot selling 2-Amino-2 3-dimethylbutyronitrile2-Amino-2,3-dimethylbutyronitrile, 1-Amino-1,2-dimethylprop-1-yl cyanide
604-102-1MFCD006618642-Amino-2,3-dimethylbutanenitrile (>90%)UNII-05V56HJZ5FButanenitrile, 2-amino-2,3-dimethyl-, (+)-(+/-)-2-Amino-2,3-dimethylbutyronitrile; (+/-)-2-Amino-2-cyano-3-methylbutane; 2-Amino-2,3-dimethylbutyronitrile; AC 94149SCHEMBL812803CHEMBL3182303
Database identifiers
- CAS
13893-53-3- PubChem CID
- 94355
- DTXSID
DTXSID2027759- ChEMBL
CHEMBL3182303- UNII
- 05V56HJZ5F
- EC Number
- 604-102-1
- Nikkaji
- J1.581.747J
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 120
Experimental & physicochemical properties
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 43 °C · 43 °C
- Density
- 0.896 · 0.896±0.06 g/cm3(Predicted)
- vapor pressure
- 8.98 · 8.98-101430Pa at 20-165.5℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- Chloroform, Methanol (Slightly)
- pka
- 5.18 · 5.18±0.25(Predicted)
- form
- Oil
- color
- Light Yellow
- InChI
- InChI=1S/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3
- InChIKey
- CAOHBROWLMCZRP-UHFFFAOYSA-N
- SMILES
- C(#N)C(N)(C)C(C)C
- LogP
- 0.7 at · 0.7 at 23℃ and pH6.1-10.5
- Dissociation constant
- 5 at · 5 at 25℃
- CAS DataBase Reference
- 13893 · 13893-53-3(CAS DataBase Reference)
- FDA UNII
- 5 V56HJZ5F · 05V56HJZ5F
- EPA Substance Registry System
- 2 · 2-Amino-2,3-dimethylbutanenitrile (13893-53-3)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H312-H318-H331-H351-H361
- Precautionary statements
- 201 · P201-P261-P280-P301+P310-P305+P351+P338-P310
- TSCA
- TSCA listed
- HS Code
- 2926907090 · 2926907090
- Toxicity
- 50 · rat,LD50,skin,95mg/kg (95mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)LUNGS, THORAX, OR RESPIRATION: DYSPNEABEHAVIORAL: ATAXIA,National Technical Information Service. Vol. OTS0540156,
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 106 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Butanenitrile, 2-amino-2,3-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanenitrile, 2-amino-2,3-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 08-09-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/11880
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2926907090
- Toxicity
- rat,LD50,skin,95mg/kg (95mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)LUNGS, THORAX, OR RESPIRATION: DYSPNEABEHAVIORAL: ATAXIA,National Technical Information Service. Vol. OTS0540156,
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H312-H318-H331-H351-H361
- REACH Registrations
- Active
- Precautionary statements
- P201-P261-P280-P301+P310-P305+P351+P338-P310
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <5,000,000 lb
Industry UsesOther
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Butanenitrile, 2-amino-2,3-dimethyl-: ACTIVE
Applications
Uses2-Amino-2,3-dimethylbutanenitrile is used by Rhodococcus qingshengii in the biosynthesis of 2-Amino-2,3-dimethylbutyramide, an important intermediate in the synthesis of potent imadazoline herbicides. In addition, it is used to prepare new chiral ligands.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
41 records
Compound notes
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